CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-275.277105
Energy at 298.15K	-275.293841
HF Energy	-275.277105
Nuclear repulsion energy	328.443327

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	2948	6.67
2	A	3044	2939	41.01
3	A	3038	2933	83.26
4	A	3021	2917	20.33
5	A	3011	2907	1.56
6	A	3009	2905	10.50
7	A	3000	2896	12.25
8	A	1514	1462	0.51
9	A	1498	1446	6.35
10	A	1494	1442	0.23
11	A	1490	1438	0.42
12	A	1403	1355	0.68
13	A	1396	1348	1.20
14	A	1381	1333	0.33
15	A	1320	1274	0.03
16	A	1313	1267	1.66
17	A	1238	1195	0.66
18	A	1224	1181	0.00
19	A	1119	1080	0.02
20	A	1058	1022	0.38
21	A	1014	979	0.03
22	A	961	928	1.53
23	A	855	826	0.47
24	A	827	798	1.53
25	A	732	707	0.01
26	A	522	504	0.15
27	A	393	379	0.00
28	A	310	299	0.00
29	A	172	166	0.00
30	B	3062	2956	139.38
31	B	3050	2944	125.22
32	B	3044	2938	55.52
33	B	3033	2928	10.27
34	B	3014	2910	30.57
35	B	3006	2902	17.85
36	B	3001	2898	22.09
37	B	1510	1458	19.04
38	B	1493	1442	8.76
39	B	1488	1437	0.82
40	B	1403	1355	1.83
41	B	1388	1340	0.00
42	B	1383	1335	0.41
43	B	1366	1319	0.16
44	B	1314	1268	0.98
45	B	1233	1190	0.78
46	B	1211	1169	1.35
47	B	1134	1094	0.08
48	B	1039	1003	0.67
49	B	1009	974	0.41
50	B	966	932	2.77
51	B	868	838	0.44
52	B	812	784	2.84
53	B	739	714	1.22
54	B	489	473	0.30
55	B	335	323	0.03
56	B	276	266	0.05
57	B	109	105	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43590.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 42082.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP

A	B	C
0.10385	0.09492	0.05679

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.774
C2	0.704	1.108	0.969
C3	-0.704	-1.108	0.969
C4	0.000	1.577	-0.314
C5	0.000	-1.577	-0.314
C6	0.303	0.704	-1.541
C7	-0.303	-0.704	-1.541
H8	-0.743	0.457	2.436
H9	0.743	-0.457	2.436
H10	1.712	0.776	0.696
H11	-1.712	-0.776	0.696
H12	0.850	1.963	1.636
H13	-0.850	-1.963	1.636
H14	0.333	2.595	-0.539
H15	-0.333	-2.595	-0.539
H16	-1.082	1.644	-0.154
H17	1.082	-1.644	-0.154
H18	1.392	0.625	-1.640
H19	-1.392	-0.625	-1.640
H20	-0.043	1.223	-2.441
H21	0.043	-1.223	-2.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5399	1.5399	2.6168	2.6168	3.4023	3.4023	1.0948	1.0948	2.1666	2.1666	2.1432	2.1432	3.4919	3.4919	2.7558	2.7558	3.7396	3.7396	4.3890	4.3890
C2	1.5399		2.6254	1.5372	3.0579	2.5737	3.2551	2.1611	2.1448	1.0952	3.0758	1.0940	3.5054	2.1501	4.1302	2.1777	2.9966	2.7411	3.7688	3.4929	4.1828
C3	1.5399	2.6254		3.0579	1.5372	3.2551	2.5737	2.1448	2.1611	3.0758	1.0952	3.5054	1.0940	4.1302	2.1501	2.9966	2.1777	3.7688	2.7411	4.1828	3.4929
C4	2.6168	1.5372	3.0579		3.1541	1.5359	2.6075	3.0610	3.5001	2.1430	3.0801	2.1620	4.1297	1.0942	4.1912	1.0962	3.4022	2.1455	2.9230	2.1566	3.5161
C5	2.6168	3.0579	1.5372	3.1541		2.6075	1.5359	3.5001	3.0610	3.0801	2.1430	4.1297	2.1620	4.1912	1.0942	3.4022	1.0962	2.9230	2.1455	3.5161	2.1566
C6	3.4023	2.5737	3.2551	1.5359	2.6075		1.5325	4.1193	4.1659	2.6446	3.3544	3.4607	4.3048	2.1404	3.5057	2.1740	2.8363	1.0967	2.1560	1.0950	2.1422
C7	3.4023	3.2551	2.5737	2.6075	1.5359	1.5325		4.1659	4.1193	3.3544	2.6446	4.3048	3.4607	3.5057	2.1404	2.8363	2.1740	2.1560	1.0967	2.1422	1.0950
H8	1.0948	2.1611	2.1448	3.0610	3.5001	4.1193	4.1659		1.7443	3.0257	2.3419	2.3335	2.5503	3.8180	4.2811	2.8696	3.8021	4.6043	4.2665	4.9860	5.2174
H9	1.0948	2.1448	2.1611	3.5001	3.0610	4.1659	4.1193	1.7443		2.3419	3.0257	2.5503	2.3335	4.2811	3.8180	3.8021	2.8696	4.2665	4.6043	5.2174	4.9860
H10	2.1666	1.0952	3.0758	2.1430	3.0801	2.6446	3.3544	3.0257	2.3419		3.7589	1.7419	3.8659	2.5950	4.1314	3.0470	2.6416	2.3626	4.1296	3.6221	4.0767
H11	2.1666	3.0758	1.0952	3.0801	2.1430	3.3544	2.6446	2.3419	3.0257	3.7589		3.8659	1.7419	4.1314	2.5950	2.6416	3.0470	4.1296	2.3626	4.0767	3.6221
H12	2.1432	1.0940	3.5054	2.1620	4.1297	3.4607	4.3048	2.3335	2.5503	1.7419	3.8659		4.2775	2.3230	5.1864	2.6533	4.0337	3.5800	4.7385	4.2387	5.2363
H13	2.1432	3.5054	1.0940	4.1297	2.1620	4.3048	3.4607	2.5503	2.3335	3.8659	1.7419	4.2775		5.1864	2.3230	4.0337	2.6533	4.7385	3.5800	5.2363	4.2387
H14	3.4919	2.1501	4.1302	1.0942	4.1912	2.1404	3.5057	3.8180	4.2811	2.5950	4.1314	2.3230	5.1864		5.2323	1.7476	4.3222	2.4932	3.8151	2.3755	4.2750
H15	3.4919	4.1302	2.1501	4.1912	1.0942	3.5057	2.1404	4.2811	3.8180	4.1314	2.5950	5.1864	2.3230	5.2323		4.3222	1.7476	3.8151	2.4932	4.2750	2.3755
H16	2.7558	2.1777	2.9966	1.0962	3.4022	2.1740	2.8363	2.8696	3.8021	3.0470	2.6416	2.6533	4.0337	1.7476	4.3222		3.9374	3.0612	2.7300	2.5469	3.8361
H17	2.7558	2.9966	2.1777	3.4022	1.0962	2.8363	2.1740	3.8021	2.8696	2.6416	3.0470	4.0337	2.6533	4.3222	1.7476	3.9374		2.7300	3.0612	3.8361	2.5469
H18	3.7396	2.7411	3.7688	2.1455	2.9230	1.0967	2.1560	4.6043	4.2665	2.3626	4.1296	3.5800	4.7385	2.4932	3.8151	3.0612	2.7300		3.0520	1.7491	2.4237
H19	3.7396	3.7688	2.7411	2.9230	2.1455	2.1560	1.0967	4.2665	4.6043	4.1296	2.3626	4.7385	3.5800	3.8151	2.4932	2.7300	3.0612	3.0520		2.4237	1.7491
H20	4.3890	3.4929	4.1828	2.1566	3.5161	1.0950	2.1422	4.9860	5.2174	3.6221	4.0767	4.2387	5.2363	2.3755	4.2750	2.5469	3.8361	1.7491	2.4237		2.4467
H21	4.3890	4.1828	3.4929	3.5161	2.1566	2.1422	1.0950	5.2174	4.9860	4.0767	3.6221	5.2363	4.2387	4.2750	2.3755	3.8361	2.5469	2.4237	1.7491	2.4467

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.516	C1	C2	H10	109.460
C1	C2	H12	107.714	C1	C3	C5	116.516
C1	C3	H11	109.460	C1	C3	H13	107.714
C2	C1	C3	116.960	C2	C1	H8	109.048
C2	C1	H9	107.796	C2	C4	C6	113.751
C2	C4	H14	108.412	C2	C4	H16	110.456
C3	C1	H8	107.796	C3	C1	H9	109.048
C3	C5	C7	113.751	C3	C5	H15	108.412
C3	C5	H17	110.456	C4	C2	H10	107.812
C4	C2	H12	109.349	C4	C6	C7	116.376
C4	C6	H18	108.005	C4	C6	H20	108.958
C5	C3	H11	107.812	C5	C3	H13	109.349
C5	C7	C6	116.376	C5	C7	H19	108.005
C5	C7	H21	108.958	C6	C4	H14	107.754
C6	C4	H16	110.254	C6	C7	H19	109.051
C6	C7	H21	108.076	C7	C5	H15	107.754
C7	C5	H17	110.254	C7	C6	H18	109.051
C7	C6	H20	108.076	H8	C1	H9	105.623
H10	C2	H12	105.441	H11	C3	H13	105.441
H14	C4	H16	105.854	H15	C5	H17	105.854
H18	C6	H20	105.883	H19	C7	H21	105.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	C	-0.216
3	C	-0.216
4	C	-0.200
5	C	-0.200
6	C	-0.243
7	C	-0.243
8	H	0.114
9	H	0.114
10	H	0.104
11	H	0.104
12	H	0.125
13	H	0.125
14	H	0.121
15	H	0.121
16	H	0.102
17	H	0.102
18	H	0.105
19	H	0.105
20	H	0.118
21	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.007	0.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.206	-0.158	0.000
y	-0.158	-47.279	0.000
z	0.000	0.000	-47.729

Traceless
	x	y	z
x	0.298	-0.158	0.000
y	-0.158	0.188	0.000
z	0.000	0.000	-0.486

Polar
3z²-r²	-0.972
x²-y²	0.074
xy	-0.158
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.848	0.418	0.000
y	0.418	12.286	0.000
z	0.000	0.000	12.683

<r²> (average value of r²) Å²

<r²>	229.940
(<r²>)^1/2	15.164

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)